2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]iminomethyl]-4-(trifluoromethyl)phenol

C31H32F6N2O3 — CID 137037567

IUPAC2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]iminomethyl]-4-(trifluoromethyl)phenol
SMILESCOc1ccc(/N=C\c2cc(C(F)(F)F)cc(C(C)(C)C)c2O)c(/N=C/c2cc(C(F)(F)F)cc(C(C)(C)C)c2O)c1
InChIInChI=1S/C31H32F6N2O3/c1-28(2,3)22-12-19(30(32,33)34)10-17(26(22)40)15-38-24-9-8-21(42-7)14-25(24)39-16-18-11-20(31(35,36)37)13-23(27(18)41)29(4,5)6/h8-16,40-41H,1-7H3/b38-15-,39-16+
InChIKeyBTPDTSOARAZFQK-BZQJKXHFSA-N
MW594.60 g/mol
LogP9.24
Rot. Bonds5

About 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]iminomethyl]-4-(trifluoromethyl)phenol

2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]iminomethyl]-4-(trifluoromethyl)phenol (PubChem CID 137037567) has the molecular formula C31H32F6N2O3 and a molecular weight of 594.60 g/mol. Its IUPAC name is 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]iminomethyl]-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]iminomethyl]-4-(trifluoromethyl)phenol
PubChem CID137037567
Molecular FormulaC31H32F6N2O3
Molecular Weight594.60 g/mol
Exact Mass594.23
IUPAC Name2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]iminomethyl]-4-(trifluoromethyl)phenol
SMILESCOc1ccc(/N=C\c2cc(C(F)(F)F)cc(C(C)(C)C)c2O)c(/N=C/c2cc(C(F)(F)F)cc(C(C)(C)C)c2O)c1
InChIInChI=1S/C31H32F6N2O3/c1-28(2,3)22-12-19(30(32,33)34)10-17(26(22)40)15-38-24-9-8-21(42-7)14-25(24)39-16-18-11-20(31(35,36)37)13-23(27(18)41)29(4,5)6/h8-16,40-41H,1-7H3/b38-15-,39-16+
InChIKeyBTPDTSOARAZFQK-BZQJKXHFSA-N
XLogP9.24
TPSA74.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.60
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 136814264
2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-trimethylsilylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-4-trimethylsilylphenol;cobalt(2+);diacetate
CID 173034131
2-tert-butyl-6-[[3-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]phenyl]iminomethyl]-4-(trifluoromethyl)phenol
CID 137082080
chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;ethane
CID 155737356
2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium
CID 160643890
2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol
CID 137211461
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol
CID 135980173
N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136934925
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]benzaldehyde
CID 135980172
2,4-ditert-butyl-6-[[2-[(2-hydroxyphenyl)methylideneamino]-4-nitrophenyl]iminomethyl]phenol
CID 139203413
2,4-ditert-butyl-6-[[2-[[3,5-ditert-butyl-2-[chloro(methyl)alumanyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenol
CID 155648257
2-tert-butyl-6-[(2,6-dimethylphenyl)iminomethyl]-4-methoxyphenol
CID 137088814

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]iminomethyl]-4-(trifluoromethyl)phenol?
The IUPAC name of 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]iminomethyl]-4-(trifluoromethyl)phenol (CID 137037567) is 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]iminomethyl]-4-(trifluoromethyl)phenol.
What is the SMILES notation for 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]iminomethyl]-4-(trifluoromethyl)phenol?
The canonical SMILES for 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]iminomethyl]-4-(trifluoromethyl)phenol is COc1ccc(/N=C\c2cc(C(F)(F)F)cc(C(C)(C)C)c2O)c(/N=C/c2cc(C(F)(F)F)cc(C(C)(C)C)c2O)c1.
What is the InChIKey of 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]iminomethyl]-4-(trifluoromethyl)phenol?
The InChIKey is BTPDTSOARAZFQK-BZQJKXHFSA-N. The full InChI is InChI=1S/C31H32F6N2O3/c1-28(2,3)22-12-19(30(32,33)34)10-17(26(22)40)15-38-24-9-8-21(42-7)14-25(24)39-16-18-11-20(31(35,36)37)13-23(27(18)41)29(4,5)6/h8-16,40-41H,1-7H3/b38-15-,39-16+.
What are the key properties of 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]iminomethyl]-4-(trifluoromethyl)phenol?
2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]iminomethyl]-4-(trifluoromethyl)phenol has a molecular weight of 594.60 g/mol, XLogP of 9.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]iminomethyl]-4-(trifluoromethyl)phenol is sourced from PubChem (CID 137037567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).